PC-Compounds ::= { { id { id cid 51645337 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41 }, element { s, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 11, 17, 13, 7, 9, 13, 5, 16, 18, 6, 19, 8, 12, 24, 11, 14, 10, 25, 26, 11, 27, 28, 15, 29, 30, 16, 17, 31, 34, 35, 36, 32, 33, 37, 19, 20, 21, 22, 38, 23, 39, 23, 40, 41 }, order { single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 3, top 8, bottom 12, below 24, parity clockwise, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41 }, conformers { { x { { -5125, 10, -3 }, { 4871, 10, -4 }, { -13838, 10, -4 }, { 23359, 10, -4 }, { 30294, 10, -4 }, { 42593, 10, -4 }, { -24361, 10, -4 }, { -35975, 10, -4 }, { -18513, 10, -4 }, { -27276, 10, -4 }, { -37233, 10, -4 }, { -28719, 10, -4 }, { -86, 10, -4 }, { -46929, 10, -4 }, { -17025, 10, -4 }, { 9029, 10, -4 }, { -5596, 10, -3 }, { 30977, 10, -4 }, { 4328, 10, -3 }, { 28381, 10, -4 }, { 53854, 10, -4 }, { 39009, 10, -4 }, { 51517, 10, -4 }, { -19921, 10, -4 }, { -24349, 10, -4 }, { -10627, 10, -4 }, { -32198, 10, -4 }, { -21, 10, -1 }, { -36386, 10, -4 }, { -33292, 10, -4 }, { -48142, 10, -4 }, { 8121, 10, -4 }, { 7409, 10, -4 }, { -9838, 10, -4 }, { -20641, 10, -4 }, { -11821, 10, -4 }, { -65079, 10, -4 }, { 18683, 10, -4 }, { 63593, 10, -4 }, { 37504, 10, -4 }, { 59569, 10, -4 } }, y { { -18762, 10, -4 }, { 6693, 10, -4 }, { 5203, 10, -4 }, { 569, 10, -3 }, { 16993, 10, -4 }, { 15086, 10, -4 }, { 6801, 10, -4 }, { -2355, 10, -4 }, { 3851, 10, -4 }, { -8597, 10, -4 }, { -9173, 10, -4 }, { 2144, 10, -3 }, { 5589, 10, -4 }, { -5296, 10, -4 }, { 30432, 10, -4 }, { 474, 10, -3 }, { -14016, 10, -4 }, { -3854, 10, -4 }, { 2392, 10, -4 }, { -16885, 10, -4 }, { -4566, 10, -4 }, { -23718, 10, -4 }, { -17691, 10, -4 }, { 3736, 10, -4 }, { 12869, 10, -4 }, { 3484, 10, -4 }, { -8332, 10, -4 }, { -17586, 10, -4 }, { 22504, 10, -4 }, { 24879, 10, -4 }, { -119, 10, -3 }, { -4897, 10, -4 }, { 13122, 10, -4 }, { 31176, 10, -4 }, { 40582, 10, -4 }, { 26991, 10, -4 }, { -17841, 10, -4 }, { -2155, 10, -3 }, { 3, 10, -3 }, { -33918, 10, -4 }, { -23273, 10, -4 } }, z { { 8054, 10, -4 }, { -1102, 10, -3 }, { 2738, 10, -4 }, { 8012, 10, -4 }, { 10157, 10, -4 }, { 5509, 10, -4 }, { -7721, 10, -4 }, { -4678, 10, -4 }, { 16675, 10, -4 }, { 18385, 10, -4 }, { 7278, 10, -4 }, { -8712, 10, -4 }, { 225, 10, -4 }, { -13394, 10, -4 }, { -12171, 10, -4 }, { 12217, 10, -4 }, { -7704, 10, -4 }, { 1911, 10, -4 }, { 402, 10, -4 }, { -2281, 10, -4 }, { -5639, 10, -4 }, { -8293, 10, -4 }, { -9949, 10, -4 }, { -1728, 10, -3 }, { 18924, 10, -4 }, { 24175, 10, -4 }, { 28169, 10, -4 }, { 17991, 10, -4 }, { -16487, 10, -4 }, { 644, 10, -4 }, { -23338, 10, -4 }, { 17313, 10, -4 }, { 19064, 10, -4 }, { -396, 10, -3 }, { -14147, 10, -4 }, { -21164, 10, -4 }, { -12068, 10, -4 }, { -994, 10, -4 }, { -6966, 10, -4 }, { -11743, 10, -4 }, { -14659, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "03140B9900000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 435282, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 30612, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10366900 7 18260269646460506626", "10498660 4 16588029004587658564", "11089746 13 14418136236162215630", "11405975 8 18268709411584139976", "11552529 35 17058359525874934503", "12107183 9 17270061409899253515", "12236239 1 16845578633710239242", "12403259 118 14405191681568250923", "12596602 18 16200431386073296138", "12623949 98 18131083661342099639", "12633257 1 16272211929066547791", "12788726 201 17895182273978009945", "12916754 54 18273214175042094017", "13103583 49 16702030815774154051", "13167823 11 17846501430400631315", "13533116 47 17846217799350364283", "13544653 18 18342741831790334345", "13675066 3 10879991380239973882", "13782708 43 18335984182161397178", "13944108 23 15665610951537909940", "14341114 328 16200160927856257583", "14573314 32 18334293154124356174", "14840074 17 18272091638595889119", "15475509 8 18334570219235576133", "15880784 105 18131071558408751043", "15961568 22 17604431928945364988", "17349148 13 17167863062543581021", "17844677 252 18273498970102630784", "17857418 61 17704071793681986378", "17870717 6 17894349986709871663", "1813 80 17632309994078845656", "19377110 9 16487245600054242210", "200 152 18060699498494988915", "20645477 70 18343579634186818466", "20871999 31 17895197666502118268", "21033650 10 16878788179905039684", "221357 26 18411979143905732714", "22393880 68 18262797346383735222", "22849339 104 16733277845145349467", "2297311 6 18114185246234271423", "23503953 91 11959721698636852290", "23557571 272 18186798084432280172", "23559900 14 17895474846638672933", "23569914 152 17474358311630368095", "23596394 208 18335980891952373154", "23598288 3 16558476275132485529", "239999 70 18261671567025718242", "268830 7 15338823301117552096", "2838139 119 12107777519624052231", "2871803 45 18335136488259778818", "2916195 48 9079119951503303087", "312423 11 17917724486823849288", "34797466 226 17822860891015937781", "351380 3 17060340738121369695", "44062 13 18195244412497478999", "46194498 28 18335700581096604668", "465052 167 17632581569387690766", "5104073 3 18200870678337939752", "5281201 14 18410013217616793116", "5283173 99 17821717317814804421", "59755656 215 18187641376240093311", "59755656 520 18122905322921373901", "7399639 24 18268132310030275184", "9709674 26 18334293158430022208" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45139, 10, -2 }, { 1306, 10, -2 }, { 241, 10, -2 }, { 146, 10, -2 }, { 384, 10, -2 }, { 83, 10, -2 }, { 29, 10, -2 }, { -713, 10, -2 }, { -275, 10, -2 }, { -37, 10, -2 }, { -72, 10, -2 }, { -87, 10, -2 }, { 2, 10, -2 }, { 197, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 968891, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2515, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 53, 59, 79, 50, 68, 24, 13, 62, 23, 6, 3, 54, 82, 40, 67, 5, 19, 18, 77, 9, 22, 10, 49, 64, 80, 71, 16, 39, 44, 1, 57, 66, 28, 65, 27, 35, 14, 38, 72, 76, 33, 7, 52, 17, 70, 45, 63, 51, 20, 56, 78, 32, 37, 46, 43, 31, 48, 30, 58, 41, 60, 21, 75, 47, 29, 74, 11, 4, 69, 81, 26, 61, 55, 73, 8, 36, 12, 34, 25, 15, 42 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.08", "10 0.18", "11 -0.14", "13 0.57", "14 -0.15", "16 0.32", "17 -0.11", "18 -0.15", "19 0.23", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "3 -0.66", "31 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.31", "40 0.15", "41 0.15", "5 -0.42", "6 -0.23", "7 0.48", "8 -0.18", "9 0.3" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 48, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "6", "1 15 hydrophobe", "1 2 acceptor", "5 1 8 11 14 17 rings", "5 4 5 6 18 19 rings", "6 18 19 20 21 22 23 rings", "6 3 7 8 9 10 11 rings" } } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }